Information card for entry 1504742

Structure parameters

• Formula: C17 H24 Br N O S
• Calculated formula: C17 H24 Br N O S
• SMILES: Brc1ccc([C@@H](NS(=O)C(C)(C)C)[C@@H]2C=CCCC2)cc1
• Title of publication: Asymmetric synthesis of homoallylic amines bearing adjacent stereogenic centers by addition of substituted allylic zinc reagents to N-tert-butanesulfinylimines.
• Authors of publication: Reddy, Leleti Rajender; Hu, Bin; Prashad, Mahavir; Prasad, Kapa
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 3109 - 3112
• a: 20.4237 ± 0.0014 Å
• b: 20.3095 ± 0.001 Å
• c: 8.6895 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3604.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No